Information card for entry 4029586

Structure parameters

• Formula: C11 H12 I N3 O2 S2
• Calculated formula: C11 H12 I N3 O2 S2
• SMILES: n1(c(ncc1I)Sc1ccccc1)S(=O)(=O)N(C)C
• Title of publication: Divergent and regioselective synthesis of 1,2,4- and 1,2,5-trisubstituted imidazoles.
• Authors of publication: Delest, Bruno; Nshimyumukiza, Prosper; Fasbender, Olivier; Tinant, Bernard; Marchand-Brynaert, Jacqueline; Darro, Francis; Robiette, Raphaël
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 17
• Pages of publication: 6816 - 6823
• a: 13.272 ± 0.004 Å
• b: 15.108 ± 0.004 Å
• c: 15.194 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3046.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4023664
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No